<div dir="ltr">iirc PWSCF and Wannier use different units: A while ago Nicola Mazari wrote:<div><br></div><div><pre style="white-space:pre-wrap;color:rgb(0,0,0)">Wannier 90 writes those in units
of 1/Angstrom, while QE writes them in units of 2 pi/alat</pre><br>HTH<br><br>Chris </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 11 Jan 2021 at 12:49, Zeeshan Ahmad <<a href="mailto:azeeshan@uchicago.edu">azeeshan@uchicago.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;">Hi,<div><br></div><div>While trying to compare band structures using quantum espresso and wannier90, I found that the k path length is different in quantum espresso and wannier90. Here is the k path I used in the .win file:</div><div><br></div><div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">begin kpoint_path</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">M 0.500000 0.500000 0.000000 R 0.500000 0.500000 0.500000</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">R 0.500000 0.500000 0.500000 G 0.000000 0.000000 0.000000</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">G 0.000000 0.000000 0.000000 X 0.500000 0.000000 0.000000</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">X 0.500000 0.000000 0.000000 M 0.500000 0.500000 0.000000</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">end kpoint_path</span></div></div><div><br></div><div>The path length should be 2.366 (calculated correctly by quantum espresso bands.x) but 2.50 calculated by wannier90. Here is the band.labelinfo.dat file</div><div><br></div><div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">M 1 0.0000000000 0.5000000000 0.5000000000 0.0000000000</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">R 101 0.5293331999 0.5000000000 0.5000000000 0.5000000000</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">G 274 1.4461651961 0.0000000000 0.0000000000 0.0000000000</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">X 374 1.9754983960 0.5000000000 0.0000000000 0.0000000000</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">M 474 2.5048315959 0.5000000000 0.5000000000 0.0000000000</span></div></div><div><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div>Please let me know what could be causing this. This is causing problems comparing the two band structures but when I rescale the 2.5 to 2.36, the correct features are produced.</div><div><br></div><div>Zeeshan</div><div><br><div><div>
<div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none">--<br><span style="font-style:normal"><font face="Arial" size="1">Zeeshan Ahmad</font></span></div><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><span style="font-style:normal"><font face="Arial" size="1">Postdoctoral Researcher<br>Pritzker School of Molecular Engineering<br>University of Chicago</font></span><br></div></div></div></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Group Leader "Theory of Quantum Systems at Surfaces"<br>IBS Center for Quantum Nanoscience<br>Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>